Lignin Biosynthesis and Degradation ☐ a Major Challenge for Computational Chemistry

In the present chapter we review a series of computational studies related to lignin biosynthesis and degradation, with the aim to understand at a molecular level processes crucial to paper and pulp industries. Due to the complexity of the problem, a wide variety of computational approaches are employed, each with its own merits. From the theoretical studies we are able to draw conclusions regarding the behavior of lignol monomers and their corresponding dehydrogenated radicals in aqueous solution and in lipid bilayers, and reaction mechanisms, conformations and relative stabilities of lignol dimers.